Works matching IS 1432881X AND DT 2021 AND VI 140 AND IP 3
Results: 13
The energy components of the extended transition state energy decomposition analysis are path functions: the case of water tetramer.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 3, p. 1, doi. 10.1007/s00214-021-02730-3
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- Article
Electronic transitions in Rb2+ dimers solvated in helium.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 3, p. 1, doi. 10.1007/s00214-021-02728-x
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- Article
Symmetry-adapted density fitting in auxiliary density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 3, p. 1, doi. 10.1007/s00214-021-02729-w
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- Article
A revised formulation of the generalized subsystem vibrational analysis (GSVA).
- Published in:
- 2021
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- Publication type:
- Letter
Determination of stable structure of a cluster using convolutional neural network and particle swarm optimization.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 3, p. 1, doi. 10.1007/s00214-021-02726-z
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- Article
Using the Gini coefficient to characterize the shape of computational chemistry error distributions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 3, p. 1, doi. 10.1007/s00214-021-02725-0
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- Article
Obituary for Rudolf Zahradník (1928–2020): "To Do What's Right".
- Published in:
- 2021
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- Publication type:
- Editorial
Barium strontium titanate-based perovskite materials from DFT perspective: assessing the structural, electronic, vibrational, dielectric and energetic properties.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 3, p. 1, doi. 10.1007/s00214-021-02723-2
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- Article
Treating nuclei in molecules with quantum mechanical respect.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 3, p. 1, doi. 10.1007/s00214-021-02722-3
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- Article
The metastable structures of anthracene-argon clusters inside helium nanodroplets.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 3, p. 1, doi. 10.1007/s00214-021-02721-4
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- Article
Nuclear magnetic resonance parameters in Zn2, Cd2 and Hg2 dimers: relativistic calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 3, p. 1, doi. 10.1007/s00214-021-02720-5
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- Article
Charge and energy sharing in the fragmentation of astrophysically relevant carbon clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 3, p. 1, doi. 10.1007/s00214-020-02702-z
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- Article
Distance degree vector and scalar sequences of corona and lexicographic products of graphs with applications to dynamic NMR and dynamics of nonrigid molecules and proteins.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 3, p. 1, doi. 10.1007/s00214-021-02719-y
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- Article